2-[4-[2-[4-(fluoromethyl)phenoxy]propylsulfanyl]-2-methylphenoxy]acetic acid

C19H21FO4S — CID 70991105

IUPAC2-[4-[2-[4-(fluoromethyl)phenoxy]propylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCc1cc(SCC(C)Oc2ccc(CF)cc2)ccc1OCC(=O)O
InChIInChI=1S/C19H21FO4S/c1-13-9-17(7-8-18(13)23-11-19(21)22)25-12-14(2)24-16-5-3-15(10-20)4-6-16/h3-9,14H,10-12H2,1-2H3,(H,21,22)
InChIKeyBVUDZAMEBHLVNK-UHFFFAOYSA-N
MW364.44 g/mol
LogP4.49
Rot. Bonds9

About 2-[4-[2-[4-(fluoromethyl)phenoxy]propylsulfanyl]-2-methylphenoxy]acetic acid

2-[4-[2-[4-(fluoromethyl)phenoxy]propylsulfanyl]-2-methylphenoxy]acetic acid (PubChem CID 70991105) has the molecular formula C19H21FO4S and a molecular weight of 364.44 g/mol. Its IUPAC name is 2-[4-[2-[4-(fluoromethyl)phenoxy]propylsulfanyl]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[4-(fluoromethyl)phenoxy]propylsulfanyl]-2-methylphenoxy]acetic acid
PubChem CID70991105
Molecular FormulaC19H21FO4S
Molecular Weight364.44 g/mol
Exact Mass364.11
IUPAC Name2-[4-[2-[4-(fluoromethyl)phenoxy]propylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCc1cc(SCC(C)Oc2ccc(CF)cc2)ccc1OCC(=O)O
InChIInChI=1S/C19H21FO4S/c1-13-9-17(7-8-18(13)23-11-19(21)22)25-12-14(2)24-16-5-3-15(10-20)4-6-16/h3-9,14H,10-12H2,1-2H3,(H,21,22)
InChIKeyBVUDZAMEBHLVNK-UHFFFAOYSA-N
XLogP4.49
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(2R)-2-(ethoxymethyl)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid
CID 162616262
2-[2-methyl-4-[(2R)-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanylphenoxy]acetic acid
CID 16726113
2-[4-[4-methoxy-2-[(4-methylphenoxy)methyl]butyl]sulfanyl-2-methylphenoxy]acetic acid
CID 70967247
2-(4-but-2-enylsulfanyl-2-methylphenoxy)acetic acid
CID 141066377
2-[2-methyl-4-[[4-methyl-3-(trifluoromethyl)phenyl]-(2H-triazol-4-yl)methyl]sulfanylphenoxy]acetic acid
CID 91486219
2-[4-[[4-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 22280076
2-[2-methyl-4-[2-(2,4,5-trichlorophenoxy)ethylsulfanyl]phenoxy]acetic acid
CID 22504737
2-[2-methyl-4-(6-methylheptyl)phenoxy]acetic acid
CID 175457388
2-[4-[[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 88941524
2-[1-[4-(2-hydroperoxyethoxy)-3-methylphenyl]sulfanyl-3-[4-(trifluoromethyl)phenoxy]propan-2-yl]oxyacetic acid
CID 59001989
2-[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-methylphenoxy]propyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]propoxy]-2-methylphenoxy]acetic acid
CID 87538558
2-[4-[3,3-bis(5-bromothiophen-2-yl)prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid
CID 68559482

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(fluoromethyl)phenoxy]propylsulfanyl]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[2-[4-(fluoromethyl)phenoxy]propylsulfanyl]-2-methylphenoxy]acetic acid (CID 70991105) is 2-[4-[2-[4-(fluoromethyl)phenoxy]propylsulfanyl]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-[4-(fluoromethyl)phenoxy]propylsulfanyl]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-[4-(fluoromethyl)phenoxy]propylsulfanyl]-2-methylphenoxy]acetic acid is Cc1cc(SCC(C)Oc2ccc(CF)cc2)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[2-[4-(fluoromethyl)phenoxy]propylsulfanyl]-2-methylphenoxy]acetic acid?
The InChIKey is BVUDZAMEBHLVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FO4S/c1-13-9-17(7-8-18(13)23-11-19(21)22)25-12-14(2)24-16-5-3-15(10-20)4-6-16/h3-9,14H,10-12H2,1-2H3,(H,21,22).
What are the key properties of 2-[4-[2-[4-(fluoromethyl)phenoxy]propylsulfanyl]-2-methylphenoxy]acetic acid?
2-[4-[2-[4-(fluoromethyl)phenoxy]propylsulfanyl]-2-methylphenoxy]acetic acid has a molecular weight of 364.44 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-(fluoromethyl)phenoxy]propylsulfanyl]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 70991105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).